Summary

IMPPAT Phytochemical identifier: IMPHY001700

Phytochemical name: Woodfordin I

Synonymous chemical names:
woodfordin i

External chemical identifiers:
CID:16130412

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Chemical structure information

SMILES:
O=CC1OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OCC(O)C(OC(=O)c4c(-c3c(c2O)O)c(O)c(c(c4)O)O)C(C(OC(=O)c2c(Oc3cc4C(=O)OC(C1OC(=O)c1cc(O)c(c(c1)O)O)C(O)COC(=O)c1c(-c4c(c3O)O)c(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O)O)c(O)c(c(c2)O)O)C=O)OC(=O)c1cc(O)c(c(c1)O)O)O)O

InChI:
InChI=1S/C75H52O49/c76-12-38-65(123-68(106)16-1-25(78)44(88)26(79)2-16)63-33(86)14-114-70(108)19-10-36(51(95)54(98)41(19)40-18(72(110)121-63)5-29(82)46(90)53(40)97)117-61-23(7-31(84)48(92)58(61)102)74(112)120-39(13-77)66(124-69(107)17-3-27(80)45(89)28(81)4-17)64-34(87)15-115-71(109)20-9-35(116-60-22(67(104)105)6-30(83)47(91)57(60)101)50(94)55(99)42(20)43-21(73(111)122-64)11-37(52(96)56(43)100)118-62-24(75(113)119-38)8-32(85)49(93)59(62)103/h1-13,33-34,38-39,63-66,78-103H,14-15H2,(H,104,105)

InChIKey:
MNGUZAPPIPZQQR-UHFFFAOYSA-N

DeepSMILES:
O=CCOC=O)cccO)ccc6OcccC=O)OCCO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O)))))))CCOC=O)ccOcccC=O)OCC%32OC=O)cccO)ccc6)O))O))))))))CO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))))))))))cO)ccc6)O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))))))))))))O))O

Functional groups:
CC=O, CO, cC(=O)O, cC(=O)OC, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OC(CCOC(=O)c2cc(Oc4ccccc4)ccc2-3)C(OC(=O)c2ccccc2)COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCCC1OC(=O)c1ccccc1-3)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OC(CCOC(O)C2CC(OC4CCCCC4)CCC23)C(OC(O)C2CCCCC2)COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCCC1OC(O)C1CCCCC13)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CC(CCCC(C)C2CC(CC4CCCCC4)CCC23)C(CC(C)C2CCCCC2)CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCCC1CC(C)C1CCCCC13)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.772

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Chemical structure download